3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

C23H24ClFN6O4S — CID 167380711

About 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (PubChem CID 167380711) has the molecular formula C23H24ClFN6O4S and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
• PubChem CID: 167380711
• Molecular Formula: C23H24ClFN6O4S
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.13
• IUPAC Name: 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
• SMILES: Cc1cnn(-c2ccccc2)c1CNC(=O)C1CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S(=O)(=O)N1
• InChI: InChI=1S/C23H24ClFN6O4S/c1-14-12-27-31(16-6-4-3-5-7-16)21(14)13-26-22(32)19-11-20(30(2)36(34,35)29-19)23(33)28-15-8-9-18(25)17(24)10-15/h3-10,12,19-20,29H,11,13H2,1-2H3,(H,26,32)(H,28,33)
• InChIKey: VYIUUCRUEKMWPC-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (CID 167380711) is 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is Cc1cnn(-c2ccccc2)c1CNC(=O)C1CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S(=O)(=O)N1.

What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The InChIKey is VYIUUCRUEKMWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O4S/c1-14-12-27-31(16-6-4-3-5-7-16)21(14)13-26-22(32)19-11-20(30(2)36(34,35)29-19)23(33)28-15-8-9-18(25)17(24)10-15/h3-10,12,19-20,29H,11,13H2,1-2H3,(H,26,32)(H,28,33).

What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide has a molecular weight of 535.00 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is sourced from PubChem (CID 167380711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).